HMDB0069023 RDKit 3D TG(i-22:0/10:0/i-16:0) 155154 0 0 0 0 0 0 0 0999 V2000 -1.5475 3.8673 10.9982 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8377 4.3485 9.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3075 3.4928 8.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7935 3.6441 8.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2879 2.8005 7.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6474 3.1915 5.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1718 2.3358 4.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9248 0.8730 5.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5086 0.1768 3.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9503 0.3762 3.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7464 0.0759 4.5264 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4271 0.9104 2.4392 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7631 1.1568 2.1377 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0904 2.6213 2.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4538 3.4507 1.2658 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1391 3.7175 1.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3165 3.1313 1.8633 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6034 4.6711 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1168 4.6088 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6212 3.2823 -0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1374 3.1928 -0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3892 3.3749 0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1219 3.2483 0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8265 3.3849 1.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3341 3.2473 1.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6789 1.8986 1.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1454 0.7357 1.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4708 -0.5438 1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9231 -0.8546 0.9644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9551 -2.2017 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3309 -2.7042 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1890 -4.0165 -0.7932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3980 -5.0425 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0040 -5.4271 1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1784 -6.4274 2.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9459 -7.7229 1.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1778 -8.4927 0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0663 -8.5933 2.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3338 0.3936 0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5929 0.5275 -0.2104 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3715 -0.0300 -0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9141 -0.7221 0.6492 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4341 0.0141 -1.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9674 0.7909 -2.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9125 0.8163 -3.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5619 -0.5641 -4.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4862 -0.4813 -5.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8778 0.3017 -6.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7400 0.3504 -7.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5190 1.0158 -6.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5761 0.9822 -8.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8347 1.5906 -7.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4890 0.9832 -6.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0352 -0.3649 -6.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.5624 -6.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1121 -1.8961 -5.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2572 -2.7457 -6.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7977 2.7729 10.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4519 4.4686 11.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8455 3.9590 11.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2457 4.2593 9.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1478 5.3974 9.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0561 2.4420 8.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7351 3.7958 7.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3259 3.3252 9.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0800 4.7086 8.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3807 3.0202 7.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1075 1.7266 7.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5500 3.2068 5.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9664 4.2553 5.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5697 2.6340 3.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2197 2.5350 4.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2520 0.4280 5.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8145 0.7133 4.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1867 -0.8698 3.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9513 0.6298 2.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3723 0.7654 3.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8720 2.9433 3.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2207 2.7656 2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8619 5.7261 0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0854 4.5305 -0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7320 4.7257 1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6818 5.4344 -0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0232 2.4432 0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0148 3.1772 -1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8775 2.2085 -1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7721 3.9891 -1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6777 2.6932 1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5166 4.4199 1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 4.0482 -0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3466 2.2488 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6179 4.3872 2.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4871 2.6435 2.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7939 4.0520 1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7965 3.2320 2.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 1.8339 1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3325 1.8908 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4421 0.7756 2.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0235 0.8203 1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0305 -0.5167 0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0112 -1.4272 1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3659 -1.0781 1.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5121 -0.0898 0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3983 -2.8942 0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4236 -2.0648 -0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8561 -2.0157 -0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 -2.8102 0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6892 -3.7907 -1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2032 -4.4037 -1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3434 -4.7391 0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3791 -5.9537 -0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0779 -4.5250 1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0277 -5.8188 1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6767 -6.6472 2.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1679 -5.9780 2.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3580 -7.5965 0.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9874 -9.5885 1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0583 -8.2367 1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4009 -8.4049 -0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7135 -9.4452 1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2373 -7.9646 2.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6588 -8.9575 3.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4481 -0.6889 1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3966 0.7229 0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4517 0.4215 -1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2634 -1.0548 -1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1226 1.8596 -2.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9096 0.3546 -3.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3480 1.4220 -4.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0346 1.3383 -3.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2510 -1.2588 -3.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4544 -1.0209 -4.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1958 -1.5206 -5.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5580 -0.0702 -4.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2145 1.3272 -6.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7286 -0.2210 -6.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5171 -0.6351 -7.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0947 0.9945 -8.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1618 0.6318 -6.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 2.1186 -6.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2049 1.6834 -8.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6894 0.0120 -8.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6274 2.6904 -7.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5553 1.6014 -8.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8782 1.1833 -5.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 1.6753 -6.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6477 -0.5518 -5.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8723 -0.3448 -7.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9474 -1.7319 -7.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1131 -1.7089 -6.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2467 -1.4063 -4.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1208 -2.9847 -5.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2184 -2.5072 -6.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3294 -2.8317 -5.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7733 -3.6668 -6.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 13 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 55 57 1 0 1 58 1 0 1 59 1 0 1 60 1 0 2 61 1 0 2 62 1 0 3 63 1 0 3 64 1 0 4 65 1 0 4 66 1 0 5 67 1 0 5 68 1 0 6 69 1 0 6 70 1 0 7 71 1 0 7 72 1 0 8 73 1 0 8 74 1 0 9 75 1 0 9 76 1 0 13 77 1 1 14 78 1 0 14 79 1 0 18 80 1 0 18 81 1 0 19 82 1 0 19 83 1 0 20 84 1 0 20 85 1 0 21 86 1 0 21 87 1 0 22 88 1 0 22 89 1 0 23 90 1 0 23 91 1 0 24 92 1 0 24 93 1 0 25 94 1 0 25 95 1 0 26 96 1 0 26 97 1 0 27 98 1 0 27 99 1 0 28100 1 0 28101 1 0 29102 1 0 29103 1 0 30104 1 0 30105 1 0 31106 1 0 31107 1 0 32108 1 0 32109 1 0 33110 1 0 33111 1 0 34112 1 0 34113 1 0 35114 1 0 35115 1 0 36116 1 0 37117 1 0 37118 1 0 37119 1 0 38120 1 0 38121 1 0 38122 1 0 39123 1 0 39124 1 0 43125 1 0 43126 1 0 44127 1 0 44128 1 0 45129 1 0 45130 1 0 46131 1 0 46132 1 0 47133 1 0 47134 1 0 48135 1 0 48136 1 0 49137 1 0 49138 1 0 50139 1 0 50140 1 0 51141 1 0 51142 1 0 52143 1 0 52144 1 0 53145 1 0 53146 1 0 54147 1 0 54148 1 0 55149 1 0 56150 1 0 56151 1 0 56152 1 0 57153 1 0 57154 1 0 57155 1 0 M END